Molecule ID: mol337
SMILES: COC1(OC)CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
InChI: InChI=1S/C25H27FN4O4/c1-33-25(34-2)11-12-29-20(15-5-7-16(8-6-15)22(27)28)18-19(21(25)29)24(32)30(23(18)31)13-14-3-9-17(26)10-4-14/h3-10,18-21H,11-13H2,1-2H3,(H3,27,28)/t18-,19+,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | OCHEM | 2 » 1 |
| 3.30 | Settimo | 2 » 1 |